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ENAMINE-ZINC03442093

 MMsINC code: MMs01444801
Type: Neutral
Formula: C19H21ClF3N3O
SMILES:   Clc1cc(C(F)(F)F)c(NC(=O)C(NCCN(C)C)c2ccccc2)cc1
InChI:   InChI=1/C19H21ClF3N3O/c1-26(2)11-10-24-17(13-6-4-3-5-7-13)18(27)25-16-9-8-14(20)12-15(16)19(21,22)23/h3-9,12,17,24H,10-11H2,1-2H3,(H,25,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.844 g/mol  logS: -4.81054  SlogP: 4.5968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115486  Sterimol/B1: 2.50853  Sterimol/B2: 4.19871  Sterimol/B3: 4.70075
  Sterimol/B4: 8.6337  Sterimol/L: 17.7992 
 
 Surface and Volume Properties
  Accessible surface: 649.726  Positive charged surface: 356.421  Negative charged surface: 293.305  Volume: 355.375
  Hydrophobic surface: 527.802  Hydrophilic surface: 121.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01444802
ENAMINE-ZINC03442093